smutao / LModeA-nanoLinks
calculate chemical bond strength in solids, surfaces and molecules
☆23Updated last month
Alternatives and similar repositories for LModeA-nano
Users that are interested in LModeA-nano are comparing it to the libraries listed below
Sorting:
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- ☆32Updated last year
- ☆18Updated 6 years ago
- Tracking citations of atomistic simulation engines☆25Updated 2 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Extended conductor-like polarizable continuum solvation model☆21Updated 7 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 8 months ago
- ☆15Updated 2 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆20Updated last week
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆19Updated 4 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- A tool for calculating distortion parameters in coordination complexes.☆16Updated 5 months ago
- Some ongoing projects in Zhu's group☆28Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆24Updated last month
- ☆18Updated 4 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- ☆17Updated 4 years ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated 3 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated this week
- ☆26Updated 2 weeks ago
- ☆19Updated 3 years ago
- ☆16Updated 3 years ago